Compound Detail
CHEMBL376112
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O=C1C(=O)N(Cc2ccc(Br)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
Basic Information
| ChEMBL ID | CHEMBL376112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WXJHOKNCTBSTEM-FQEVSTJZSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
555.5
MW (Da)
4.41
ALogP
5
HBA
0
HBD
84.0
PSA (Ų)
0.40
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.01
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Caspase-3 | IC50 | = | 9.85 | nM | 8.01 | Inhibition of human recombinant caspase 3 | 17585855 |
| Caspase-3 | IC50 | = | 9.772 | nM | 8.01 | Inhibition of caspase3 | 22503362 |
| Caspase-7 | IC50 | = | 34.8 | nM | 7.46 | Inhibition of human recombinant caspase 7 | 17585855 |
| Caspase-6 | IC50 | = | 8900.0 | nM | 5.05 | Inhibition of human recombinant caspase 6 | 17585855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17585855 | 10.1021/jm070506t | Caspase-1 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-3 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-6 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-7 | 1 |
| 17585855 | 10.1021/jm070506t | Caspase-8 | 1 |
| 17585855 | 10.1021/jm070506t | No relevant target | 1 |
| 22503362 | 10.1016/j.bmc.2012.03.041 | Caspase-3 | 1 |
Data from ChEMBL 36 via Core Engine